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PUBCHEM-ZINC00622812

 MMsINC code: MMs02714579
Type: Neutral
Formula: C28H23ClN4O3
SMILES:   Clc1ccccc1OCc1cc(ccc1OC)C1c2c(OC(N)=C1C#N)[nH]nc2-c1ccc(cc1)
C
InChI:   InChI=1/C28H23ClN4O3/c1-16-7-9-17(10-8-16)26-25-24(20(14-30)27(31)36-28(25)33-32-26)18-11-12-22(34-2)19(13-18)15-35-23-6-4-3-5-21(23)29/h3-13,24H,15,31H2,1-2H3,(H,32,33)/t24-/m1/s1

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Potential Energy
Epot(MMFF94)=135.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.97 g/mol  logS: -8.5068  SlogP: 6.1107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253843  Sterimol/B1: 2.54756  Sterimol/B2: 3.9146  Sterimol/B3: 7.05034
  Sterimol/B4: 10.2564  Sterimol/L: 16.8576 
 
 Surface and Volume Properties
  Accessible surface: 729.107  Positive charged surface: 420.549  Negative charged surface: 308.558  Volume: 459.625
  Hydrophobic surface: 541.163  Hydrophilic surface: 187.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.